4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-ethoxyaniline

C23H23N3O3 — CID 173165419

IUPAC4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-ethoxyaniline
SMILESCCOc1cc(N)ccc1-c1ccnc2[nH]cc(-c3ccc(OC)c(OC)c3)c12
InChIInChI=1S/C23H23N3O3/c1-4-29-20-12-15(24)6-7-16(20)17-9-10-25-23-22(17)18(13-26-23)14-5-8-19(27-2)21(11-14)28-3/h5-13H,4,24H2,1-3H3,(H,25,26)
InChIKeyCTRGOHLNROKQAT-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.89
Rot. Bonds6

About 4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-ethoxyaniline

4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-ethoxyaniline (PubChem CID 173165419) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-ethoxyaniline.

Molecular Properties

Compound Name4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-ethoxyaniline
PubChem CID173165419
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-ethoxyaniline
SMILESCCOc1cc(N)ccc1-c1ccnc2[nH]cc(-c3ccc(OC)c(OC)c3)c12
InChIInChI=1S/C23H23N3O3/c1-4-29-20-12-15(24)6-7-16(20)17-9-10-25-23-22(17)18(13-26-23)14-5-8-19(27-2)21(11-14)28-3/h5-13H,4,24H2,1-3H3,(H,25,26)
InChIKeyCTRGOHLNROKQAT-UHFFFAOYSA-N
XLogP4.89
TPSA82.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxy-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-amine
CID 82376081
3-ethoxy-4-(2-methyl-4-pyridinyl)aniline
CID 172651460
3-(2,3-dihydro-1H-indol-6-yl)-4-ethoxy-1H-pyrrolo[2,3-b]pyridine
CID 146401486
5-bromo-4-(3,4-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 84609697
(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanamine
CID 84655944
4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 23727981
3-(3,4-dimethoxyphenyl)-4-methylaniline
CID 39232128
5-(4-ethoxy-3-methoxyphenyl)-1H-pyrazol-3-amine
CID 3480116
3-(3,4-dimethoxyphenyl)-4-methoxypyridine
CID 71341978
3-(3,4-dimethoxyphenyl)-4-phenylmethoxyaniline
CID 169408827
2-(3,4-dimethoxyphenyl)pyrimidin-5-amine
CID 43142283
3-[3-[(E)-3-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]amino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylaniline
CID 167243152

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-ethoxyaniline?
The IUPAC name of 4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-ethoxyaniline (CID 173165419) is 4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-ethoxyaniline.
What is the SMILES notation for 4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-ethoxyaniline?
The canonical SMILES for 4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-ethoxyaniline is CCOc1cc(N)ccc1-c1ccnc2[nH]cc(-c3ccc(OC)c(OC)c3)c12.
What is the InChIKey of 4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-ethoxyaniline?
The InChIKey is CTRGOHLNROKQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-4-29-20-12-15(24)6-7-16(20)17-9-10-25-23-22(17)18(13-26-23)14-5-8-19(27-2)21(11-14)28-3/h5-13H,4,24H2,1-3H3,(H,25,26).
What are the key properties of 4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-ethoxyaniline?
4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-ethoxyaniline has a molecular weight of 389.46 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-ethoxyaniline is sourced from PubChem (CID 173165419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).